The problem of the detaching shell in the shell model potential for oxides

• Many sets of shell model parameters for oxides suffer from the defect that when the anion-cation pair is not restrained by the normal lattice forces, the ions collapse into each other. This can degrade their usefulness in the study of, for example, solid

Keyword

AB-INITIO DETERMINATION; INTER-IONIC POTENTIALS; BORN-MAYER POTENTIALS; INTERATOMIC POTENTIALS; ALKALI-HALIDES; DEFECT ENERGIES; POINT-DEFECT; SIMULATION; PARAMETERS; OXIDATION

Publication and Content Type

vet (subject category)

art (subject category)